data_16359 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; chemical shift assignment of West Nile protease in the absence of inhibitor ; _BMRB_accession_number 16359 _BMRB_flat_file_name bmr16359.str _Entry_type original _Submission_date 2009-06-19 _Accession_date 2009-06-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Su Xun-Cheng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 200 "15N chemical shifts" 200 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-12-16 original author . stop_ _Original_release_date 2009-12-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR analysis of the dynamic exchange of the NS2B cofactor between open and closed conformations of the West Nile virus NS2B-NS3 protease.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19997625 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Su Xun-Cheng . . 2 Ozawa Kiyoshi . . 3 Qi Ruhu . . 4 Vasudevan Subhash G. . 5 Lim Siew P. . 6 Otting Gottfried . . stop_ _Journal_abbreviation 'PLoS Negl. Trop. Dis.' _Journal_name_full 'PLoS neglected tropical diseases' _Journal_volume 3 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2009 _Details . loop_ _Keyword 'NMR spectroscopy' 'NS2B-NS3 protease' 'spin labelling' 'West Nile virus' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS2B_NS3pro _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS2B_NS3pro $West_Nile_virus_protease stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_West_Nile_virus_protease _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common West_Nile_virus_protease _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 226 _Mol_residue_sequence ; GDTTTGVYRIMTRGLLGSYQ AGAGVMVEGVFHTLWHTTKG AALMSGEGRLDPYWGSVKED RLCYGGPWKLQHKWNGHDEV QMIVVEPGKNVKNVQTKPGV FKTPEGEIGAVTLDYPTGTS GSPIVDKNGDVIGLYGNGVI MPNGSYISAIVQGERMEEPA PAGFEPEMLRKKGSHMLETD MWIERTADITWESDAEITGS SERVDVRLDDDGNFQLMNDP GAPWAG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 THR 4 THR 5 THR 6 GLY 7 VAL 8 TYR 9 ARG 10 ILE 11 MET 12 THR 13 ARG 14 GLY 15 LEU 16 LEU 17 GLY 18 SER 19 TYR 20 GLN 21 ALA 22 GLY 23 ALA 24 GLY 25 VAL 26 MET 27 VAL 28 GLU 29 GLY 30 VAL 31 PHE 32 HIS 33 THR 34 LEU 35 TRP 36 HIS 37 THR 38 THR 39 LYS 40 GLY 41 ALA 42 ALA 43 LEU 44 MET 45 SER 46 GLY 47 GLU 48 GLY 49 ARG 50 LEU 51 ASP 52 PRO 53 TYR 54 TRP 55 GLY 56 SER 57 VAL 58 LYS 59 GLU 60 ASP 61 ARG 62 LEU 63 CYS 64 TYR 65 GLY 66 GLY 67 PRO 68 TRP 69 LYS 70 LEU 71 GLN 72 HIS 73 LYS 74 TRP 75 ASN 76 GLY 77 HIS 78 ASP 79 GLU 80 VAL 81 GLN 82 MET 83 ILE 84 VAL 85 VAL 86 GLU 87 PRO 88 GLY 89 LYS 90 ASN 91 VAL 92 LYS 93 ASN 94 VAL 95 GLN 96 THR 97 LYS 98 PRO 99 GLY 100 VAL 101 PHE 102 LYS 103 THR 104 PRO 105 GLU 106 GLY 107 GLU 108 ILE 109 GLY 110 ALA 111 VAL 112 THR 113 LEU 114 ASP 115 TYR 116 PRO 117 THR 118 GLY 119 THR 120 SER 121 GLY 122 SER 123 PRO 124 ILE 125 VAL 126 ASP 127 LYS 128 ASN 129 GLY 130 ASP 131 VAL 132 ILE 133 GLY 134 LEU 135 TYR 136 GLY 137 ASN 138 GLY 139 VAL 140 ILE 141 MET 142 PRO 143 ASN 144 GLY 145 SER 146 TYR 147 ILE 148 SER 149 ALA 150 ILE 151 VAL 152 GLN 153 GLY 154 GLU 155 ARG 156 MET 157 GLU 158 GLU 159 PRO 160 ALA 161 PRO 162 ALA 163 GLY 164 PHE 165 GLU 166 PRO 167 GLU 168 MET 169 LEU 170 ARG 171 LYS 172 LYS 173 GLY 174 SER 175 HIS 176 MET 177 LEU 178 GLU 179 THR 180 ASP 181 MET 182 TRP 183 ILE 184 GLU 185 ARG 186 THR 187 ALA 188 ASP 189 ILE 190 THR 191 TRP 192 GLU 193 SER 194 ASP 195 ALA 196 GLU 197 ILE 198 THR 199 GLY 200 SER 201 SER 202 GLU 203 ARG 204 VAL 205 ASP 206 VAL 207 ARG 208 LEU 209 ASP 210 ASP 211 ASP 212 GLY 213 ASN 214 PHE 215 GLN 216 LEU 217 MET 218 ASN 219 ASP 220 PRO 221 GLY 222 ALA 223 PRO 224 TRP 225 ALA 226 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2FP7 "West Nile Virus Ns2b/ns3protease In Complex With Bz-nle-lys-arg-arg-h" 76.11 172 100.00 100.00 1.66e-120 GB AEL79849 "nonstructural protein 3, partial [West Nile virus]" 78.76 626 97.19 98.31 1.75e-116 GB AFX82689 "nonstructural protein 3, partial [West Nile virus]" 78.76 626 97.19 98.31 1.75e-116 GB AGC00412 "nonstructural protein 3, partial [West Nile virus]" 78.76 626 97.19 98.31 1.75e-116 REF NP_776018 "unnamed protein product [West Nile virus]" 78.76 619 97.19 98.31 1.54e-116 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $West_Nile_virus_protease 'west nile virus' 11082 virus . Flavivirus 'west nile virus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $West_Nile_virus_protease 'recombinant technology' . Escherichia coli . 'pET15b-WNV CF40GlyNS3pro187' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 15N-labelled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $West_Nile_virus_protease 0.9 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_NS2B _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NS2B_NS3pro _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 17 2 ASP H H 7.478 0.006 1 2 17 2 ASP N N 119.707 0.057 . 3 18 3 THR H H 8.404 0.004 1 4 18 3 THR N N 113.922 0.025 1 5 19 4 THR H H 8.073 0.000 1 6 19 4 THR N N 117.607 0.000 1 7 20 5 THR H H 8.872 0.000 1 8 20 5 THR N N 125.633 0.000 1 9 21 6 GLY H H 9.018 0.013 1 10 21 6 GLY N N 112.358 0.045 1 11 22 7 VAL H H 8.984 0.000 1 12 22 7 VAL N N 121.106 0.000 1 13 23 8 TYR H H 9.070 0.035 1 14 23 8 TYR N N 126.164 0.005 1 15 24 9 ARG H H 8.770 0.010 1 16 24 9 ARG N N 116.465 0.057 . 17 25 10 ILE H H 8.897 0.000 1 18 25 10 ILE N N 122.313 0.000 1 19 26 11 MET H H 8.897 0.001 1 20 26 11 MET N N 126.328 0.024 1 21 27 12 THR H H 8.038 0.006 1 22 27 12 THR N N 111.828 0.031 1 23 28 13 ARG H H 7.924 0.000 1 24 28 13 ARG N N 121.460 0.000 . 25 29 14 GLY H H 8.184 0.012 1 26 29 14 GLY N N 112.063 0.138 1 27 30 15 LEU H H 8.639 0.019 1 28 30 15 LEU N N 121.956 0.250 1 29 31 16 LEU H H 8.431 0.005 1 30 31 16 LEU N N 116.368 0.083 1 31 32 17 GLY H H 7.521 0.016 1 32 32 17 GLY N N 107.541 0.092 1 33 33 18 SER H H 8.728 0.004 1 34 33 18 SER N N 117.369 0.055 1 35 34 19 TYR H H 8.831 0.005 1 36 34 19 TYR N N 119.256 0.054 1 37 35 20 GLN H H 8.618 0.000 1 38 35 20 GLN N N 120.710 0.000 1 39 36 21 ALA H H 8.873 0.045 1 40 36 21 ALA N N 132.105 0.113 1 41 37 22 GLY H H 7.786 0.003 1 42 37 22 GLY N N 103.772 0.249 1 43 38 23 ALA H H 9.197 0.000 1 44 38 23 ALA N N 124.444 0.000 1 45 39 24 GLY H H 8.568 0.033 1 46 39 24 GLY N N 104.315 0.168 1 47 40 25 VAL H H 8.522 0.027 1 48 40 25 VAL N N 113.784 0.121 1 49 41 26 MET H H 9.853 0.011 1 50 41 26 MET N N 135.474 0.125 1 51 42 27 VAL H H 8.956 0.007 1 52 42 27 VAL N N 125.993 0.033 1 53 43 28 GLU H H 9.538 0.006 1 54 43 28 GLU N N 123.993 0.024 . 55 44 29 GLY H H 9.138 0.044 1 56 44 29 GLY N N 103.308 0.047 1 57 45 30 VAL H H 7.608 0.002 1 58 45 30 VAL N N 119.880 0.074 1 59 46 31 PHE H H 8.405 0.006 1 60 46 31 PHE N N 126.673 0.002 1 61 47 32 HIS H H 8.662 0.000 1 62 47 32 HIS N N 126.637 0.000 1 63 48 33 THR H H 9.115 0.004 1 64 48 33 THR N N 116.746 0.203 1 65 49 34 LEU H H 8.165 0.000 1 66 49 34 LEU N N 118.606 0.000 1 67 50 35 TRP H H 6.900 0.011 1 68 50 35 TRP N N 122.663 0.374 1 69 51 36 HIS H H 9.477 0.225 1 70 51 36 HIS N N 111.399 0.355 1 71 52 37 THR H H 7.292 0.094 1 72 52 37 THR N N 113.048 0.347 1 73 53 38 THR H H 6.508 0.037 1 74 53 38 THR N N 106.001 0.250 1 75 54 39 LYS H H 8.677 0.000 1 76 54 39 LYS N N 120.635 0.101 . 77 55 40 GLY H H 6.874 0.050 1 78 55 40 GLY N N 101.137 0.066 1 79 56 41 ALA H H 7.037 0.005 1 80 56 41 ALA N N 120.993 0.048 1 81 57 42 ALA H H 7.501 0.000 1 82 57 42 ALA N N 121.481 0.000 1 83 58 43 LEU H H 8.104 0.017 1 84 58 43 LEU N N 116.679 0.076 1 85 61 46 GLY H H 9.427 0.013 1 86 61 46 GLY N N 120.017 0.566 1 87 62 47 GLU H H 9.101 0.002 1 88 62 47 GLU N N 125.412 0.039 . 89 63 48 GLY H H 7.475 0.022 1 90 63 48 GLY N N 105.810 0.278 1 91 64 49 ARG H H 8.377 0.000 1 92 64 49 ARG N N 119.749 0.000 . 93 65 50 LEU H H 9.477 0.002 1 94 65 50 LEU N N 125.527 0.102 1 95 66 51 ASP H H 9.048 0.010 1 96 66 51 ASP N N 123.509 0.074 . 97 68 53 TYR H H 9.597 0.009 1 98 68 53 TYR N N 126.836 0.012 1 99 69 54 TRP H H 7.959 0.000 1 100 69 54 TRP HE1 H 9.763 0.000 1 101 69 54 TRP N N 118.901 0.000 1 102 69 54 TRP NE1 N 128.372 0.000 . 103 70 55 GLY H H 7.431 0.045 1 104 70 55 GLY N N 112.356 0.042 1 105 71 56 SER H H 8.163 0.026 1 106 71 56 SER N N 110.999 0.098 1 107 72 57 VAL H H 8.027 0.015 1 108 72 57 VAL N N 130.206 0.123 1 109 73 58 LYS H H 7.859 0.000 1 110 73 58 LYS N N 119.776 0.000 . 111 74 59 GLU H H 7.251 0.000 1 112 74 59 GLU N N 108.850 0.000 . 113 75 60 ASP H H 7.870 0.000 1 114 75 60 ASP N N 118.899 0.000 . 115 76 61 ARG H H 7.771 0.032 1 116 76 61 ARG N N 119.727 0.046 . 117 78 63 CYS H H 9.821 0.039 1 118 78 63 CYS N N 120.026 0.118 1 119 79 64 TYR H H 9.367 0.002 1 120 79 64 TYR N N 119.095 0.082 1 121 80 65 GLY H H 8.172 0.009 1 122 80 65 GLY N N 108.471 0.032 1 123 81 66 GLY H H 7.090 0.015 1 124 81 66 GLY N N 108.050 0.133 1 125 83 68 TRP H H 7.158 0.015 1 126 83 68 TRP N N 119.871 0.047 1 127 84 69 LYS H H 10.890 0.005 1 128 84 69 LYS N N 128.569 0.004 . 129 85 70 LEU H H 5.969 0.012 1 130 85 70 LEU N N 117.353 0.063 1 131 86 71 GLN H H 8.204 0.000 1 132 86 71 GLN N N 118.590 0.000 1 133 88 73 LYS H H 8.523 0.003 1 134 88 73 LYS N N 117.903 0.076 . 135 89 74 TRP H H 9.818 0.004 1 136 89 74 TRP HE1 H 11.709 0.000 1 137 89 74 TRP N N 123.910 0.052 1 138 89 74 TRP NE1 N 133.987 0.000 1 139 90 75 ASN H H 9.059 0.005 1 140 90 75 ASN N N 128.177 0.003 1 141 92 77 HIS H H 7.531 0.003 1 142 92 77 HIS N N 114.378 0.036 1 143 93 78 ASP H H 8.305 0.007 1 144 93 78 ASP N N 120.758 0.032 . 145 94 79 GLU H H 8.732 0.009 1 146 94 79 GLU N N 116.486 0.008 . 147 95 80 VAL H H 8.801 0.002 1 148 95 80 VAL N N 110.889 0.141 1 149 96 81 GLN H H 8.831 0.003 1 150 96 81 GLN N N 116.246 0.013 1 151 97 82 MET H H 8.916 0.000 1 152 97 82 MET N N 120.998 0.000 1 153 98 83 ILE H H 8.400 0.006 1 154 98 83 ILE N N 129.615 0.048 1 155 99 84 VAL H H 8.722 0.045 1 156 99 84 VAL N N 123.907 0.093 1 157 100 85 VAL H H 7.747 0.047 1 158 100 85 VAL N N 133.812 0.165 1 159 101 86 GLU H H 7.431 0.085 1 160 101 86 GLU N N 124.776 0.279 . 161 103 88 GLY H H 8.909 0.038 1 162 103 88 GLY N N 111.567 0.156 1 163 104 89 LYS H H 7.554 0.029 1 164 104 89 LYS N N 117.944 0.014 . 165 105 90 ASN H H 8.585 0.027 1 166 105 90 ASN N N 119.354 0.062 1 167 106 91 VAL H H 8.645 0.000 1 168 106 91 VAL N N 124.075 0.065 1 169 107 92 LYS H H 7.491 0.000 1 170 107 92 LYS N N 122.959 0.000 . 171 108 93 ASN H H 8.580 0.001 1 172 108 93 ASN N N 121.851 0.122 1 173 109 94 VAL H H 8.394 0.000 1 174 109 94 VAL N N 115.122 0.000 1 175 110 95 GLN H H 9.250 0.021 1 176 110 95 GLN N N 127.504 0.022 1 177 111 96 THR H H 8.837 0.000 1 178 111 96 THR N N 117.292 0.000 1 179 112 97 LYS H H 8.043 0.005 1 180 112 97 LYS N N 128.423 0.000 . 181 114 99 GLY H H 8.256 0.012 1 182 114 99 GLY N N 109.552 0.059 1 183 115 100 VAL H H 8.288 0.028 1 184 115 100 VAL N N 114.216 0.058 1 185 116 101 PHE H H 9.472 0.000 1 186 116 101 PHE N N 123.618 0.000 1 187 117 102 LYS H H 9.155 0.000 1 188 117 102 LYS N N 126.119 0.000 . 189 118 103 THR H H 8.025 0.000 1 190 118 103 THR N N 118.818 0.000 1 191 120 105 GLU H H 7.833 0.017 1 192 120 105 GLU N N 113.162 0.018 . 193 121 106 GLY H H 7.627 0.018 1 194 121 106 GLY N N 108.391 0.056 1 195 122 107 GLU H H 8.644 0.000 1 196 122 107 GLU N N 120.883 0.000 . 197 123 108 ILE H H 9.196 0.005 1 198 123 108 ILE N N 122.835 0.101 1 199 124 109 GLY H H 9.880 0.009 1 200 124 109 GLY N N 113.101 0.010 1 201 125 110 ALA H H 7.472 0.000 1 202 125 110 ALA N N 123.467 0.000 1 203 126 111 VAL H H 9.268 0.000 1 204 126 111 VAL N N 112.383 0.000 1 205 127 112 THR H H 9.374 0.000 1 206 127 112 THR N N 123.439 0.000 1 207 128 113 LEU H H 7.238 0.214 1 208 128 113 LEU N N 122.227 0.811 1 209 129 114 ASP H H 8.739 0.081 1 210 129 114 ASP N N 127.187 0.505 . 211 130 115 TYR H H 7.367 0.013 1 212 130 115 TYR N N 122.170 0.638 1 213 134 119 THR H H 8.077 0.000 1 214 134 119 THR N N 113.767 0.000 1 215 135 120 SER H H 8.429 0.000 1 216 135 120 SER N N 117.947 0.000 1 217 136 121 GLY H H 10.184 0.004 1 218 136 121 GLY N N 112.254 0.058 1 219 137 122 SER H H 8.039 0.083 1 220 137 122 SER N N 115.757 0.247 1 221 139 124 ILE H H 8.656 0.025 1 222 139 124 ILE N N 121.058 0.012 1 223 140 125 VAL H H 9.785 0.011 1 224 140 125 VAL N N 120.699 0.002 1 225 141 126 ASP H H 8.431 0.000 1 226 141 126 ASP N N 119.906 0.000 . 227 142 127 LYS H H 7.745 0.017 1 228 142 127 LYS N N 115.401 0.084 . 229 143 128 ASN H H 7.800 0.016 1 230 143 128 ASN N N 117.042 0.015 1 231 144 129 GLY H H 8.827 0.003 1 232 144 129 GLY N N 109.627 0.021 1 233 145 130 ASP H H 7.831 0.011 1 234 145 130 ASP N N 118.818 0.112 . 235 146 131 VAL H H 8.660 0.000 1 236 146 131 VAL N N 119.766 0.000 1 237 147 132 ILE H H 8.961 0.000 1 238 147 132 ILE N N 120.965 0.000 1 239 148 133 GLY H H 7.555 0.020 1 240 148 133 GLY N N 105.854 0.086 1 241 149 134 LEU H H 9.386 0.043 1 242 149 134 LEU N N 118.293 0.041 1 243 150 135 TYR H H 9.077 0.000 1 244 150 135 TYR N N 119.096 0.000 1 245 152 137 ASN H H 6.945 0.000 1 246 152 137 ASN N N 118.253 0.000 1 247 153 138 GLY H H 8.572 0.003 1 248 153 138 GLY N N 114.190 0.024 1 249 154 139 VAL H H 8.305 0.000 1 250 154 139 VAL N N 116.297 0.000 1 251 155 140 ILE H H 7.805 0.079 1 252 155 140 ILE N N 121.260 0.073 1 253 156 141 MET H H 8.824 0.012 1 254 156 141 MET N N 126.129 0.045 1 255 158 143 ASN H H 7.611 0.007 1 256 158 143 ASN N N 111.823 0.023 1 257 159 144 GLY H H 8.607 0.032 1 258 159 144 GLY N N 109.394 0.060 1 259 160 145 SER H H 7.726 0.023 1 260 160 145 SER N N 116.591 0.087 1 261 161 146 TYR H H 7.930 0.000 1 262 161 146 TYR N N 122.887 0.000 1 263 162 147 ILE H H 7.611 0.000 1 264 162 147 ILE N N 124.427 0.000 1 265 163 148 SER H H 8.153 0.000 1 266 163 148 SER N N 115.676 0.000 1 267 164 149 ALA H H 8.882 0.000 1 268 164 149 ALA N N 129.326 0.000 1 269 165 150 ILE H H 8.034 0.000 1 270 165 150 ILE N N 121.159 0.000 1 271 166 151 VAL H H 9.179 0.098 1 272 166 151 VAL N N 131.089 0.172 1 273 167 152 GLN H H 8.565 0.002 1 274 167 152 GLN N N 127.135 0.234 1 275 168 153 GLY H H 8.879 0.012 1 276 168 153 GLY N N 112.604 0.112 1 277 169 154 GLU H H 7.889 0.017 1 278 169 154 GLU N N 117.568 0.002 . 279 170 155 ARG H H 8.413 0.003 1 280 170 155 ARG N N 122.976 0.047 . 281 171 156 MET H H 8.742 0.014 1 282 171 156 MET N N 127.518 0.082 1 283 172 157 GLU H H 8.355 0.004 1 284 172 157 GLU N N 120.855 0.107 . 285 173 158 GLU H H 8.608 0.014 1 286 173 158 GLU N N 123.084 0.038 . 287 175 160 ALA H H 8.372 0.000 1 288 175 160 ALA N N 125.575 0.005 1 289 177 162 ALA H H 8.396 0.000 1 290 177 162 ALA N N 124.372 0.000 1 291 178 163 GLY H H 8.368 0.002 1 292 178 163 GLY N N 108.305 0.027 1 293 179 164 PHE H H 7.998 0.002 1 294 179 164 PHE N N 119.699 0.021 1 295 180 165 GLU H H 8.302 0.004 1 296 180 165 GLU N N 124.510 0.040 . 297 182 167 GLU H H 8.617 0.004 1 298 182 167 GLU N N 120.080 0.016 . 299 183 168 MET H H 8.227 0.001 1 300 183 168 MET N N 119.746 0.000 1 301 184 169 LEU H H 7.971 0.002 1 302 184 169 LEU N N 121.625 0.030 1 303 185 170 ARG H H 7.976 0.000 1 304 185 170 ARG N N 121.103 0.022 . 305 186 171 LYS H H 8.231 0.010 1 306 186 171 LYS N N 123.409 0.019 . 307 187 172 LYS H H 7.952 0.002 1 308 187 172 LYS N N 128.233 0.007 . 309 50 179 THR H H 7.936 0.026 1 310 50 179 THR N N 113.484 0.087 1 311 51 180 ASP H H 8.410 0.018 1 312 51 180 ASP N N 121.676 0.119 1 313 52 181 MET H H 8.295 0.000 1 314 52 181 MET N N 120.178 0.000 1 315 53 182 TRP H H 8.781 0.005 1 316 53 182 TRP N N 121.978 0.055 1 317 54 183 ILE H H 8.144 0.005 1 318 54 183 ILE N N 109.538 0.040 1 319 55 184 GLU H H 8.542 0.000 1 320 55 184 GLU N N 119.950 0.000 . 321 56 185 ARG H H 9.307 0.011 1 322 56 185 ARG N N 129.994 0.035 . 323 57 186 THR H H 9.139 0.022 1 324 57 186 THR N N 119.515 0.065 1 325 58 187 ALA H H 7.518 0.021 1 326 58 187 ALA N N 121.448 0.044 1 327 59 188 ASP H H 8.420 0.000 1 328 59 188 ASP N N 119.519 0.000 . 329 60 189 ILE H H 8.826 0.005 1 330 60 189 ILE N N 120.070 0.033 1 331 61 190 THR H H 6.889 0.004 1 332 61 190 THR N N 118.587 0.013 1 333 62 191 TRP H H 8.138 0.000 1 334 62 191 TRP N N 120.636 0.000 1 335 63 192 GLU H H 8.901 0.003 1 336 63 192 GLU N N 129.089 0.007 . 337 64 193 SER H H 9.011 0.003 1 338 64 193 SER N N 121.295 0.069 1 339 65 194 ASP H H 8.443 0.000 1 340 65 194 ASP N N 119.580 0.000 . 341 66 195 ALA H H 6.927 0.010 1 342 66 195 ALA N N 121.987 0.020 1 343 67 196 GLU H H 8.229 0.000 1 344 67 196 GLU N N 122.135 0.000 . 345 68 197 ILE H H 8.256 0.000 1 346 68 197 ILE N N 124.714 0.000 1 347 69 198 THR H H 8.851 0.000 1 348 69 198 THR N N 122.344 0.077 1 349 70 199 GLY H H 8.298 0.007 1 350 70 199 GLY N N 111.141 0.040 1 351 71 200 SER H H 7.857 0.012 1 352 71 200 SER N N 113.565 0.079 1 353 72 201 SER H H 8.536 0.005 1 354 72 201 SER N N 117.458 0.051 1 355 73 202 GLU H H 7.942 0.000 1 356 73 202 GLU N N 124.745 0.000 . 357 74 203 ARG H H 8.532 0.000 1 358 74 203 ARG N N 121.381 0.000 . 359 75 204 VAL H H 8.609 0.000 1 360 75 204 VAL N N 124.126 0.000 1 361 76 205 ASP H H 8.462 0.006 1 362 76 205 ASP N N 127.553 0.197 . 363 77 206 VAL H H 8.207 0.000 1 364 77 206 VAL N N 116.729 0.000 1 365 78 207 ARG H H 8.578 0.000 1 366 78 207 ARG N N 115.238 0.000 . 367 79 208 LEU H H 8.985 0.000 1 368 79 208 LEU N N 126.445 0.000 1 369 80 209 ASP H H 8.537 0.000 1 370 80 209 ASP N N 127.338 0.000 . 371 81 210 ASP H H 8.150 0.055 1 372 81 210 ASP N N 115.387 0.072 . 373 82 211 ASP H H 8.101 0.000 1 374 82 211 ASP N N 117.447 0.000 . 375 83 212 GLY H H 7.883 0.010 1 376 83 212 GLY N N 108.357 0.085 1 377 84 213 ASN H H 8.302 0.000 1 378 84 213 ASN N N 118.534 0.000 1 379 85 214 PHE H H 9.627 0.000 1 380 85 214 PHE N N 123.699 0.000 1 381 86 215 GLN H H 8.964 0.000 1 382 86 215 GLN N N 117.738 0.000 1 383 87 216 LEU H H 8.781 0.000 1 384 87 216 LEU N N 123.024 0.000 1 385 88 217 MET H H 8.047 0.000 1 386 88 217 MET N N 122.319 0.000 1 387 89 218 ASN H H 8.258 0.000 1 388 89 218 ASN N N 118.361 0.000 1 389 90 219 ASP H H 8.305 0.000 1 390 90 219 ASP N N 121.875 0.000 . 391 92 221 GLY H H 8.490 0.012 1 392 92 221 GLY N N 107.691 0.158 1 393 93 222 ALA H H 7.671 0.012 1 394 93 222 ALA N N 124.540 0.011 1 395 95 224 TRP H H 8.415 0.000 1 396 95 224 TRP N N 121.851 0.000 1 397 96 225 ALA H H 8.084 0.009 1 398 96 225 ALA N N 127.590 0.005 1 399 97 226 GLY H H 6.777 0.139 1 400 97 226 GLY N N 115.838 0.354 1 stop_ save_